Molecule card · MolClass #44407

24825739

24825739: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24825739Mitochondrial Fusion · compound_name
MolClass ID: 44407
InChIKey: PLPCLAOEGGMJPZ-UHFFFAOYSA-N
Canonical SMILES: CCCC(C)NC(=O)CSc1nc(cn1(N))c2ccccc2
Standard InChI: InChI=1S/C16H22N4OS/c1-3-7-12(2)18-15(21)11-22-16-19-14(10-20(16)17)13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11,17H2,1-2H3,(H,18,21)
Stored Murcko scaffold: n1c[nH]cc1-c2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

106232-36-4#4246
111380-08-6#4493
14953-63-0#8346
24828349#39529
24812901#44643
857098#46510
17401620#46923

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.058; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24825739